(1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol

• ChemBase编号: 420336
• 分子式: C23H28N4O2S
• 平均质量: 424.55902
• 单一同位素质量: 424.19329716
• SMILES: c1(c(n2c(n1)cccc2)CN1CCC(C(c2sccc2)O)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCC(CC1)C(c1cccs1)O)cccc2)N1CCCC1
• InChI: InChI=1S/C23H28N4O2S/c28-22(19-6-5-15-30-19)17-8-13-25(14-9-17)16-18-21(23(29)26-10-3-4-11-26)24-20-7-1-2-12-27(18)20/h1-2,5-7,12,15,17,22,28H,3-4,8-11,13-14,16H2
• InChIKey: QJHAOEBQTYBMSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• IUPAC传统名: (1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• 别名: (1-{[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-piperidinyl)(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24351983
• LogD (pH = 7.4): 1.8599288
• Log P: 2.1863694
• 摩尔折射率: 120.1124 cm^3
• 极化性: 45.321964 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -4.34
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 5